2-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-5-methylpyrazine

• ChemBase ID: 409971
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: N1(C(=O)c2ncc(nc2)C)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C18H21N3O2/c1-13-11-20-16(12-19-13)18(22)21-9-4-3-8-17(21)14-6-5-7-15(10-14)23-2/h5-7,10-12,17H,3-4,8-9H2,1-2H3
• InChIKey: GZNKTUPGQHXSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-5-methylpyrazine
• IUPAC Traditional name: 2-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-5-methylpyrazine
• Synonyms: 2-{[2-(3-methoxyphenyl)-1-piperidinyl]carbonyl}-5-methylpyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8300475
• LogD (pH = 7.4): 1.8300489
• Log P: 1.8300489
• Molar Refractivity: 87.7235 cm^3
• Polarizability: 33.72925 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.82
• LOG S: -3.02
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3